2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile

C16H14ClFN2O — CID 107902706

IUPAC2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
SMILESC[C@@H](N)c1cc(Cl)ccc1OCc1cc(F)ccc1C#N
InChIInChI=1S/C16H14ClFN2O/c1-10(20)15-7-13(17)3-5-16(15)21-9-12-6-14(18)4-2-11(12)8-19/h2-7,10H,9,20H2,1H3/t10-/m1/s1
InChIKeyVADZEOWJBQNSNP-SNVBAGLBSA-N
MW304.75 g/mol
LogP3.95
Rot. Bonds4

About 2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile

2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile (PubChem CID 107902706) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
PubChem CID107902706
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
SMILESC[C@@H](N)c1cc(Cl)ccc1OCc1cc(F)ccc1C#N
InChIInChI=1S/C16H14ClFN2O/c1-10(20)15-7-13(17)3-5-16(15)21-9-12-6-14(18)4-2-11(12)8-19/h2-7,10H,9,20H2,1H3/t10-/m1/s1
InChIKeyVADZEOWJBQNSNP-SNVBAGLBSA-N
XLogP3.95
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]ethanamine
CID 78933101
2-[[2-(aminomethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107902675
2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107906833
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663705
1-[5-bromo-2-[(2,5-difluorophenyl)methoxy]phenyl]ethanamine
CID 62369042
(1R)-1-[2-[(2,5-difluorophenyl)methoxy]-5-methylphenyl]ethanamine
CID 63367183
(1R)-1-[5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanamine
CID 102615238
2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903266
1-[5-chloro-2-[(2,5-dichlorophenyl)methoxy]phenyl]ethanamine
CID 65318702
2-[(4-chlorophenoxy)methyl]-4-fluorobenzonitrile
CID 103759928
2-[[4-(1-aminoethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107902665

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile (CID 107902706) is 2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile is C[C@@H](N)c1cc(Cl)ccc1OCc1cc(F)ccc1C#N.
What is the InChIKey of 2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile?
The InChIKey is VADZEOWJBQNSNP-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c1-10(20)15-7-13(17)3-5-16(15)21-9-12-6-14(18)4-2-11(12)8-19/h2-7,10H,9,20H2,1H3/t10-/m1/s1.
What are the key properties of 2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile?
2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile has a molecular weight of 304.75 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107902706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).